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Luís Pinto da Silva and Joaquim C.G. Esteves da Silva Chemiluminescence of 1,2-dioxetanone studied by a closed-shell DFT approach International Journal of Quantum Chemistry 113

Version of Record online: 8 JAN 2013 | DOI: 10.1002/qua.24389

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The open question of the mechanism of the chemiluminescence of simple 1,2-dioxetanone is revisited by means of a DFT approach. Calculations suggest that the thermal decomposition of this molecule occurs due to a concerted mechanism and not due to a step-wise biradical process. The use of a closed-shell, instead of an open-shell, approach in the study of simple 1,2-dioxetanone is also suggested in this work.

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